(this is an early draft of this document; please send me comments!)
- Install Julia, the latest versions of
v1.5or higher, at the moment we don't perform rigorous tests on this.
- Install the
MolSimregistry; from the Julia REPL, switch to package manager
]and then run
registry add https://github.com/JuliaMolSim/MolSim.git
- Install some important registered packages; from Julia REPL / package manager:
add PyCall IJulia # add more important packages from General registry add ACE # maybe add other packages from MolSim registry
Add other packages you think you might need, e.g.
add PyCall IJulia add JuLIP ASE ACEatoms # for modelling with atoms and molecules
- For fitting interatomic potenitials, you need to install also
(Keep fingers crossed and hope it will be compatible with the current version of
ACE.jl...) Other kinds of models are currently not supported by
IPFitting.jl but regression must be performed "manually". Providing a generic regression code for ACE models is high on our priority list.
For now, please see ACEsuite website for some initial examples.